Structure of molecule 20569

Molecule card · MolClass #20569

2102

2102: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
20569
InChIKey
VHEBKCZPCCYFHX-XLTVJXRZSA-N
Canonical SMILES
CN(C1CCCC1)C(=O)C(Cc2ccc(cc2)C(N)NN)NS(=O)(=O)c3ccc4cc5ccccc5(cc4(c3))
Standard InChI
InChI=1S/C30H35N5O3S/c1-35(26-8-4-5-9-26)30(36)28(16-20-10-12-21(13-11-20)29(31)33-32)34-39(37,38)27-15-14-24-17-22-6-2-3-7-23(22)18-25(24)19-27/h2-3,6-7,10-15,17-19,26,28-29,33-34H,4-5,8-9,16,31-32H2,1H3/t28-,29?/m0/s1
Stored Murcko scaffold
[N]([CH]C(NSc1ccc2cc3ccccc3cc2c1)Cc4ccccc4)C5CCCC5

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
138.93 Ų
CDK 2.12 · 2026-08-19
Molecular weight
545.698 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.309
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 2102